晶体材料的计算光谱学：从结构到性质

IF 2.6 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

CrystEngComm Pub Date : 2025-05-22 DOI:10.1039/D5CE00342C

Mariela M. Nolasco, Pedro D. Vaz, Rafael A. F. Serrano, João T. Martins, Catarina F. Araújo and Paulo Ribeiro-Claro

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引用次数: 0

摘要

计算光谱学能否预测具有实验挑战性的系统的晶体结构？一旦计算模型得到验证，从它可以可靠地推导出什么样的宏观特性？这篇综述探讨了计算光谱学的潜力，通过检查几个选定的系统来解决这些问题。考虑的例子包括无机硅酸铜颜料埃及蓝，四烷基氯化铵盐-深共晶溶剂的关键成分-和半结晶生物基呋喃聚酯。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Computational spectroscopy for crystalline materials: from structure to properties

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Computational spectroscopy for crystalline materials: from structure to properties

Can computational spectroscopy predict the crystal structure of experimentally challenging systems? Once a computational model is validated, what macroscopic properties can be reliably derived from it? This review explores the potential of computational spectroscopy to address these questions by examining a few selected systems. The examples considered include inorganic cupper silicate pigment Egyptian blue, tetraalkylammonium chloride salts – key components of deep eutectic solvents – and semi-crystalline biobased furanic polyesters.

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